5-chloro-3H-pyridin-1-ium

C5H5ClN+ — CID 57287020

IUPAC5-chloro-3H-pyridin-1-ium
SMILESClC1=CCC=[N+]=C1
InChIInChI=1S/C5H5ClN/c6-5-2-1-3-7-4-5/h2-4H,1H2/q+1
InChIKeyKKXYQFVOMOFXLW-UHFFFAOYSA-N
MW114.55 g/mol
LogP0.72
Rot. Bonds

About 5-chloro-3H-pyridin-1-ium

5-chloro-3H-pyridin-1-ium (PubChem CID 57287020) has the molecular formula C5H5ClN+ and a molecular weight of 114.55 g/mol. Its IUPAC name is 5-chloro-3H-pyridin-1-ium.

Molecular Properties

Compound Name5-chloro-3H-pyridin-1-ium
PubChem CID57287020
Molecular FormulaC5H5ClN+
Molecular Weight114.55 g/mol
Exact Mass114.01
IUPAC Name5-chloro-3H-pyridin-1-ium
SMILESClC1=CCC=[N+]=C1
InChIInChI=1S/C5H5ClN/c6-5-2-1-3-7-4-5/h2-4H,1H2/q+1
InChIKeyKKXYQFVOMOFXLW-UHFFFAOYSA-N
XLogP0.72
TPSA14.10 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms7
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500114.55
LogP ≤ 50.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

Analyze 5-chloro-3H-pyridin-1-ium with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2,3-Dihydropyridine
CID 13347754
5-fluoro-3H-pyridin-1-ium
CID 57109378
4-fluoro-3H-pyridin-1-ium
CID 57288424
6-Chloro-4-fluoro-2,3-dihydropyridine
CID 126592534
2-Chloro-4-fluoro-2,3-dihydropyridine
CID 163517981
3-chloro-3,5-difluoro-2H-pyridine
CID 71302934
(3S)-3-chloro-3,5-difluoro-2H-pyridine
CID 97114945
(3R)-3-chloro-3,5-difluoro-2H-pyridine
CID 97114946
5-Chloro-2,3-dihydropyridine
CID 18323463
3-Chloro-2,3-dihydropyridine
CID 20183270
3-chloro-3-iodo-2H-pyridine
CID 21644097
3-Chloro-2,5-dihydropyridine
CID 53707752

Frequently Asked Questions

What is the IUPAC name of 5-chloro-3H-pyridin-1-ium?
The IUPAC name of 5-chloro-3H-pyridin-1-ium (CID 57287020) is 5-chloro-3H-pyridin-1-ium.
What is the SMILES notation for 5-chloro-3H-pyridin-1-ium?
The canonical SMILES for 5-chloro-3H-pyridin-1-ium is ClC1=CCC=[N+]=C1.
What is the InChIKey of 5-chloro-3H-pyridin-1-ium?
The InChIKey is KKXYQFVOMOFXLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H5ClN/c6-5-2-1-3-7-4-5/h2-4H,1H2/q+1.
What are the key properties of 5-chloro-3H-pyridin-1-ium?
5-chloro-3H-pyridin-1-ium has a molecular weight of 114.55 g/mol, XLogP of 0.72, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-3H-pyridin-1-ium is sourced from PubChem (CID 57287020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).